2-(dimethylamino)-2-(3-fluorophenyl)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 343731
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: c1(noc(c1)CNC(=O)C(c1cc(F)ccc1)N(C)C)c1c(F)cccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1onc(c1)c1ccccc1F)N(C)C
• InChI: InChI=1S/C20H19F2N3O2/c1-25(2)19(13-6-5-7-14(21)10-13)20(26)23-12-15-11-18(24-27-15)16-8-3-4-9-17(16)22/h3-11,19H,12H2,1-2H3,(H,23,26)
• InChIKey: XEMJPTQMJODSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.866987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9306525
• LogD (pH = 7.4): 3.22831
• Log P: 3.3488147
• 摩尔折射率: 98.2786 cm^3
• 极化性: 38.12126 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.5
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6